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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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CAS No. : | 78385-26-9 | MDL No. : | MFCD02684290 |
Formula : | C5H9BrO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MGBZKWOJRYGRTO-UHFFFAOYSA-N |
M.W : | 165.03 | Pubchem ID : | 144860 |
Synonyms : |
|
Num. heavy atoms : | 7 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 32.73 |
TPSA : | 9.23 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.41 cm/s |
Log Po/w (iLOGP) : | 1.88 |
Log Po/w (XLOGP3) : | 1.26 |
Log Po/w (WLOGP) : | 1.42 |
Log Po/w (MLOGP) : | 1.32 |
Log Po/w (SILICOS-IT) : | 2.25 |
Consensus Log Po/w : | 1.63 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.59 |
Solubility : | 4.23 mg/ml ; 0.0256 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.05 |
Solubility : | 14.6 mg/ml ; 0.0886 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.07 |
Solubility : | 1.39 mg/ml ; 0.00843 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.06 |
Signal Word: | Danger | Class: | 9 |
Precautionary Statements: | P264-P270-P280-P301+P312-P305+P351+P338-P501 | UN#: | 3082 |
Hazard Statements: | H302-H318 | Packing Group: | Ⅲ |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With carbon tetrabromide; triphenylphosphine In dichloromethane at 0 - 20℃; for 0.333333 h; | 10 ml (0.1 mol) of 3-methyl-3-(hydroxymethyl)oxetane and 36.58 g (0.11 mol) of carbone tetrabromide were dissolved in 100 ml of CH2Cl2. The solution was cooled to 0°C under nitrogen atmosphere, and 31.56 g (0.12 mol) of triphenylphosphine was gradually added thereto. The mixture was heated to room temperature and stirred for 20 minutes. After the reaction terminated, the solvent was removed under reduced pressure. 100 ml of ethylene acetate was added thereto and the mixture was filtered using celite to remove impurities. After the solvent was removed from the mixture, hexane was added thereto. The mixture was filtered using celite, and concentrated under reduced pressure. The resultant product was fractionally distilled to obtain 16 g of 3-methyl-3-(bromomethyl)oxetane (Yield: 95percent). NMR spectroscopy of the resulting product was: 1H NMR (CDCl3, 300MHz): δ4.46-4.38 (d+d, 4H), 3.65(s, 2H), 1.44(s, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With sodium bromide In acetone for 30 h; Heating / reflux | 25 g (97.53 mmol) of toluene-4-sulfonic acid 3-methyl-oxetane-3-yl methyl ester synthesized according to Synthesis Example 1 and 50.18 g (0.49 mol) of NaBr were added to 250 ml of acetone, and the mixture was stirred under reflux for 30 hours. The obtained precipitate was filtered, and the mixture was observed until the mixture become colorless by adding charcoal. The charcoal was filtered and the solvent was removed under reduced pressure to obtain 14.8 g of 3-methyl-3-(bromomethyl)oxetane (Yield: 92percent). NMR spectroscopy of the resulting product was: 1H NMR (CDCl3, 300MHz): δ4.46-4.38 (d+d, 4H), 3.65(s, 2H), 1.44(s, 3H). |
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